11-butyl-4-pyridin-4-yl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C17H16N6O — CID 56737944

IUPAC11-butyl-4-pyridin-4-yl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCCCCn1ccc2c(cnc3nc(-c4ccncc4)nn32)c1=O
InChIInChI=1S/C17H16N6O/c1-2-3-9-22-10-6-14-13(16(22)24)11-19-17-20-15(21-23(14)17)12-4-7-18-8-5-12/h4-8,10-11H,2-3,9H2,1H3
InChIKeyDDQHPYDFBHYIEB-UHFFFAOYSA-N
MW320.36 g/mol
LogP2.30
Rot. Bonds4

About 11-butyl-4-pyridin-4-yl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

11-butyl-4-pyridin-4-yl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 56737944) has the molecular formula C17H16N6O and a molecular weight of 320.36 g/mol. Its IUPAC name is 11-butyl-4-pyridin-4-yl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name11-butyl-4-pyridin-4-yl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID56737944
Molecular FormulaC17H16N6O
Molecular Weight320.36 g/mol
Exact Mass320.14
IUPAC Name11-butyl-4-pyridin-4-yl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCCCCn1ccc2c(cnc3nc(-c4ccncc4)nn32)c1=O
InChIInChI=1S/C17H16N6O/c1-2-3-9-22-10-6-14-13(16(22)24)11-19-17-20-15(21-23(14)17)12-4-7-18-8-5-12/h4-8,10-11H,2-3,9H2,1H3
InChIKeyDDQHPYDFBHYIEB-UHFFFAOYSA-N
XLogP2.30
TPSA77.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 11-butyl-4-pyridin-4-yl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-butyl-4-pyridin-4-yl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The IUPAC name of 11-butyl-4-pyridin-4-yl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 56737944) is 11-butyl-4-pyridin-4-yl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.
What is the SMILES notation for 11-butyl-4-pyridin-4-yl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The canonical SMILES for 11-butyl-4-pyridin-4-yl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is CCCCn1ccc2c(cnc3nc(-c4ccncc4)nn32)c1=O.
What is the InChIKey of 11-butyl-4-pyridin-4-yl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is DDQHPYDFBHYIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O/c1-2-3-9-22-10-6-14-13(16(22)24)11-19-17-20-15(21-23(14)17)12-4-7-18-8-5-12/h4-8,10-11H,2-3,9H2,1H3.
What are the key properties of 11-butyl-4-pyridin-4-yl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
11-butyl-4-pyridin-4-yl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 320.36 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-butyl-4-pyridin-4-yl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 56737944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).